diff --git a/test/data/h2o2.xml b/test/data/h2o2.xml deleted file mode 100644 index 69760eb24..000000000 --- a/test/data/h2o2.xml +++ /dev/null @@ -1,661 +0,0 @@ - - - - - - - O H Ar - H2 H O O2 OH H2O HO2 H2O2 AR - - - 300.0 - 101325.0 - - - - - - - - - O H Ar - H2 H O O2 OH H2O HO2 H2O2 AR - - - 300.0 - 101325.0 - - - - - - - - - - - - H:2 - TPIS78 - - - - 2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08, - -7.376117610E-12, -9.179351730E+02, 6.830102380E-01 - - - - 3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10, - 2.002553760E-14, -9.501589220E+02, -3.205023310E+00 - - - - linear - 38.000 - 2.920 - 0.000 - 0.790 - 280.000 - - - - - - H:1 - L 7/88 - - - - 2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18, - -9.277323320E-22, 2.547365990E+04, -4.466828530E-01 - - - - 2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18, - 4.981973570E-22, 2.547365990E+04, -4.466829140E-01 - - - - atom - 145.000 - 2.050 - 0.000 - 0.000 - 0.000 - - - - - - O:1 - L 1/90 - - - - 3.168267100E+00, -3.279318840E-03, 6.643063960E-06, -6.128066240E-09, - 2.112659710E-12, 2.912225920E+04, 2.051933460E+00 - - - - 2.569420780E+00, -8.597411370E-05, 4.194845890E-08, -1.001777990E-11, - 1.228336910E-15, 2.921757910E+04, 4.784338640E+00 - - - - atom - 80.000 - 2.750 - 0.000 - 0.000 - 0.000 - - - - - - O:2 - TPIS89 - - - - 3.782456360E+00, -2.996734160E-03, 9.847302010E-06, -9.681295090E-09, - 3.243728370E-12, -1.063943560E+03, 3.657675730E+00 - - - - 3.282537840E+00, 1.483087540E-03, -7.579666690E-07, 2.094705550E-10, - -2.167177940E-14, -1.088457720E+03, 5.453231290E+00 - - - - linear - 107.400 - 3.460 - 0.000 - 1.600 - 3.800 - - - - - - H:1 O:1 - RUS 78 - - - - 3.992015430E+00, -2.401317520E-03, 4.617938410E-06, -3.881133330E-09, - 1.364114700E-12, 3.615080560E+03, -1.039254580E-01 - - - - 3.092887670E+00, 5.484297160E-04, 1.265052280E-07, -8.794615560E-11, - 1.174123760E-14, 3.858657000E+03, 4.476696100E+00 - - - - linear - 80.000 - 2.750 - 0.000 - 0.000 - 0.000 - - - - - - H:2 O:1 - L 8/89 - - - - 4.198640560E+00, -2.036434100E-03, 6.520402110E-06, -5.487970620E-09, - 1.771978170E-12, -3.029372670E+04, -8.490322080E-01 - - - - 3.033992490E+00, 2.176918040E-03, -1.640725180E-07, -9.704198700E-11, - 1.682009920E-14, -3.000429710E+04, 4.966770100E+00 - - - - nonlinear - 572.400 - 2.600 - 1.840 - 0.000 - 4.000 - - - - - - H:1 O:2 - L 5/89 - - - - 4.301798010E+00, -4.749120510E-03, 2.115828910E-05, -2.427638940E-08, - 9.292251240E-12, 2.948080400E+02, 3.716662450E+00 - - - - 4.017210900E+00, 2.239820130E-03, -6.336581500E-07, 1.142463700E-10, - -1.079085350E-14, 1.118567130E+02, 3.785102150E+00 - - - - nonlinear - 107.400 - 3.460 - 0.000 - 0.000 - 1.000 - - - - - - H:2 O:2 - L 7/88 - - - - 4.276112690E+00, -5.428224170E-04, 1.673357010E-05, -2.157708130E-08, - 8.624543630E-12, -1.770258210E+04, 3.435050740E+00 - - - - 4.165002850E+00, 4.908316940E-03, -1.901392250E-06, 3.711859860E-10, - -2.879083050E-14, -1.786178770E+04, 2.916156620E+00 - - - - nonlinear - 107.400 - 3.460 - 0.000 - 0.000 - 3.800 - - - - - - Ar:1 - 120186 - - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, -7.453750000E+02, 4.366000000E+00 - - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, -7.453750000E+02, 4.366000000E+00 - - - - atom - 136.500 - 3.330 - 0.000 - 0.000 - 0.000 - - - - - - - - 2 O + M [=] O2 + M - - - 1.200000E+11 - -1 - 0.000000 - - AR:0.83 H2:2.4 H2O:15.4 - - O:2.0 - O2:1.0 - - - - - O + H + M [=] OH + M - - - 5.000000E+11 - -1 - 0.000000 - - AR:0.7 H2:2 H2O:6 - - H:1 O:1.0 - OH:1.0 - - - - - O + H2 [=] H + OH - - - 3.870000E+01 - 2.7000000000000002 - 6260.000000 - - - H2:1 O:1.0 - H:1.0 OH:1 - - - - - O + HO2 [=] OH + O2 - - - 2.000000E+10 - 0 - 0.000000 - - - HO2:1 O:1.0 - O2:1 OH:1.0 - - - - - O + H2O2 [=] OH + HO2 - - - 9.630000E+03 - 2 - 4000.000000 - - - H2O2:1 O:1.0 - HO2:1 OH:1.0 - - - - - H + 2 O2 [=] HO2 + O2 - - - 2.080000E+13 - -1.24 - 0.000000 - - - H:1.0 O2:2.0 - HO2:1.0 O2:1 - - - - - H + O2 + H2O [=] HO2 + H2O - - - 1.126000E+13 - -0.76000000000000001 - 0.000000 - - - H:1.0 H2O:1 O2:1 - H2O:1 HO2:1.0 - - - - - H + O2 + AR [=] HO2 + AR - - - 7.000000E+11 - -0.80000000000000004 - 0.000000 - - - H:1.0 AR:1 O2:1 - AR:1 HO2:1.0 - - - - - H + O2 [=] O + OH - - - 2.650000E+13 - -0.67069999999999996 - 17041.000000 - - - H:1.0 O2:1 - O:1.0 OH:1 - - - - - 2 H + M [=] H2 + M - - - 1.000000E+12 - -1 - 0.000000 - - AR:0.63 H2:0 H2O:0 - - H:2.0 - H2:1.0 - - - - - 2 H + H2 [=] 2 H2 - - - 9.000000E+10 - -0.59999999999999998 - 0.000000 - - - H2:1 H:2.0 - H2:2.0 - - - - - 2 H + H2O [=] H2 + H2O - - - 6.000000E+13 - -1.25 - 0.000000 - - - H:2.0 H2O:1 - H2:1.0 H2O:1 - - - - - H + OH + M [=] H2O + M - - - 2.200000E+16 - -2 - 0.000000 - - AR:0.38 H2:0.73 H2O:3.65 - - H:1.0 OH:1 - H2O:1.0 - - - - - H + HO2 [=] O + H2O - - - 3.970000E+09 - 0 - 671.000000 - - - H:1.0 HO2:1 - H2O:1 O:1.0 - - - - - H + HO2 [=] O2 + H2 - - - 4.480000E+10 - 0 - 1068.000000 - - - H:1.0 HO2:1 - H2:1 O2:1.0 - - - - - H + HO2 [=] 2 OH - - - 8.400000E+10 - 0 - 635.000000 - - - H:1.0 HO2:1 - OH:2.0 - - - - - H + H2O2 [=] HO2 + H2 - - - 1.210000E+04 - 2 - 5200.000000 - - - H:1.0 H2O2:1 - H2:1 HO2:1.0 - - - - - H + H2O2 [=] OH + H2O - - - 1.000000E+10 - 0 - 3600.000000 - - - H:1.0 H2O2:1 - H2O:1 OH:1.0 - - - - - OH + H2 [=] H + H2O - - - 2.160000E+05 - 1.51 - 3430.000000 - - - H2:1 OH:1.0 - H:1.0 H2O:1 - - - - - 2 OH (+ M) [=] H2O2 (+ M) - - - 7.400000E+10 - -0.37 - 0.000000 - - - 2.300000E+12 - -0.90000000000000002 - -1700.000000 - - AR:0.7 H2:2 H2O:6 - 0.7346 94 1756 5182 - - OH:2.0 - H2O2:1.0 - - - - - 2 OH [=] O + H2O - - - 3.570000E+01 - 2.3999999999999999 - -2110.000000 - - - OH:2.0 - H2O:1 O:1.0 - - - - - OH + HO2 [=] O2 + H2O - - - 1.450000E+10 - 0 - -500.000000 - - - HO2:1 OH:1.0 - H2O:1 O2:1.0 - - - - - OH + H2O2 [=] HO2 + H2O - - - 2.000000E+09 - 0 - 427.000000 - - - H2O2:1 OH:1.0 - H2O:1 HO2:1.0 - - - - - OH + H2O2 [=] HO2 + H2O - - - 1.700000E+15 - 0 - 29410.000000 - - - H2O2:1 OH:1.0 - H2O:1 HO2:1.0 - - - - - 2 HO2 [=] O2 + H2O2 - - - 1.300000E+08 - 0 - -1630.000000 - - - HO2:2.0 - O2:1.0 H2O2:1 - - - - - 2 HO2 [=] O2 + H2O2 - - - 4.200000E+11 - 0 - 12000.000000 - - - HO2:2.0 - O2:1.0 H2O2:1 - - - - - OH + HO2 [=] O2 + H2O - - - 5.000000E+12 - 0 - 17330.000000 - - - HO2:1 OH:1.0 - H2O:1 O2:1.0 - - -